2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C22H22N4O3S2 — CID 24569296

IUPAC2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(-c2csc(SCC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)cc1
InChIInChI=1S/C22H22N4O3S2/c1-16-6-8-17(9-7-16)18-14-30-22(23-18)31-15-21(27)25-12-10-24(11-13-25)19-4-2-3-5-20(19)26(28)29/h2-9,14H,10-13,15H2,1H3
InChIKeyWFZJHVKUNKAYOX-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.47
Rot. Bonds6

About 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 24569296) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID24569296
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(-c2csc(SCC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)cc1
InChIInChI=1S/C22H22N4O3S2/c1-16-6-8-17(9-7-16)18-14-30-22(23-18)31-15-21(27)25-12-10-24(11-13-25)19-4-2-3-5-20(19)26(28)29/h2-9,14H,10-13,15H2,1H3
InChIKeyWFZJHVKUNKAYOX-UHFFFAOYSA-N
XLogP4.47
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567663
1-(4-methylpiperazin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 119040973
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 51216012
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24602109
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24571353
N-phenyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]piperazine-1-carboxamide
CID 24518805
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 36623267
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24566204
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 42326502
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 31235679
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 46489625
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 31405608

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 24569296) is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is Cc1ccc(-c2csc(SCC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is WFZJHVKUNKAYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-16-6-8-17(9-7-16)18-14-30-22(23-18)31-15-21(27)25-12-10-24(11-13-25)19-4-2-3-5-20(19)26(28)29/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 454.58 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24569296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).